DrugBank: N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE (DB07250)

targets (1)

Identification

Name

N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE

Accession Number

DB07250

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

Not Available

Weight

Average: 430.842
Monoisotopic: 430.104397445

Chemical Formula

C₂₀H₁₉ClN₄O₅

InChI Key

InChIKey=HMKLUOPMOJOUDZ-UHFFFAOYSA-N

InChI

InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)

Plain Text

IUPAC Name

4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

SMILES

COC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC(OC)=C1OC

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
water solubility	5.29e-02 g/l	ALOGPS
logP	4.45	ALOGPS
logP	3.96	ChemAxon
logS	-3.9	ALOGPS
pKa (strongest acidic)	12.63	ChemAxon
pKa (strongest basic)	5.03	ChemAxon
physiological charge	0	ChemAxon
hydrogen acceptor count	9	ChemAxon
hydrogen donor count	2	ChemAxon
polar surface area	95.99	ChemAxon
rotatable bond count	7	ChemAxon
refractivity	109.92	ChemAxon
polarizability	42.34	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	24836813
PubChem Substance	99443721
ChemSpider	22376395
HET	7X2

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

Not Available

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Ephrin type-B receptor 4 Pharmacological action: unknown Receptor for members of the ephrin-B family. Binds to ephrin-B2. May have a role in events mediating differentiation and development Organism class: human UniProt ID: P54760 Gene: EPHB4 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. Ephrin type-B receptor 4

Pharmacological action: unknown

Receptor for members of the ephrin-B family. Binds to ephrin-B2. May have a role in events mediating differentiation and development

Organism class: human
UniProt ID: P54760 Link_out

Gene: EPHB4
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments

Drug created on September 15, 2010 15:19 / Updated on February 08, 2013 16:25